N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 563514
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1([nH]nc(c1C)CC)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H23N3O/c1-3-12-9(2)14(18-17-12)15(19)16-13-8-7-10-5-4-6-11(10)13/h10-11,13H,3-8H2,1-2H3,(H,16,19)(H,17,18)/t10-,11-,13-/m0/s1
• InChIKey: JZLAJJTVSYCMMI-GVXVVHGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.804323
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6044939
• LogD (pH = 7.4): 2.604593
• Log P: 2.6046112
• 摩尔折射率: 76.0898 cm^3
• 极化性: 28.62114 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.12
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3